[QE-users] Charged Systems and PBC Corrections

[Robert Stanton]

Dear QE Users,

     Previously I got some great advice about dealing with charged systems
by use of hybrid XC, use of implicit solvents through the Environ plugin,
or alternatively use of the MT correction. I just wanted to double check
something regarding this as reproducing literature values is consistent
within certain systems for me, but not others.
      When using the Martyna-Tuckerman correction, other than making sure
to use cell sizes of double the largest system in all directions, are there
any concerns when comparing energies between states of different formal
charge (other than potentially unbound electrons in the charged case)? For
example when calculating charged molecule adsorption energies on neutral
bodies of the form E_ads = E_neutral+charged - E_neutral - E_charged?
      Following the same sort of calculation above, would the correct
approach be in using the energies from the two different flags 'water' and
'water-anion/cation' when actually using the parabolic correction+implicit
solvent method implemented in Enviroin? Thank you all in advance!

Regards,
Robert Stanton
Graduate Student
Clarkson University
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